tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate

C17H30F2N2O3 — CID 118303357

IUPACtert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1
InChIInChI=1S/C17H30F2N2O3/c1-15(2,3)24-14(22)20-8-6-12(7-9-20)21-11-17(18,19)10-13(21)16(4,5)23/h12-13,23H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyZASIIYYQQIAAII-CYBMUJFWSA-N
MW348.43 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 118303357) has the molecular formula C17H30F2N2O3 and a molecular weight of 348.43 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID118303357
Molecular FormulaC17H30F2N2O3
Molecular Weight348.43 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1
InChIInChI=1S/C17H30F2N2O3/c1-15(2,3)24-14(22)20-8-6-12(7-9-20)21-11-17(18,19)10-13(21)16(4,5)23/h12-13,23H,6-11H2,1-5H3/t13-/m1/s1
InChIKeyZASIIYYQQIAAII-CYBMUJFWSA-N
XLogP2.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2R)-4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118294836
4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295084
4-[4,4-Difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118295086
ethyl 2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295197
tert-butyl 4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 118303198
Tert-butyl 4-[4,4-difluoro-2-(1-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123440624
Ethyl 4-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123616981
Tert-butyl 4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 123833110
Tert-butyl 4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557141
tert-butyl 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 126557144
2-[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144999
Ethyl 2-[4-[4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 135161851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 118303357) is tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZASIIYYQQIAAII-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30F2N2O3/c1-15(2,3)24-14(22)20-8-6-12(7-9-20)21-11-17(18,19)10-13(21)16(4,5)23/h12-13,23H,6-11H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 348.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118303357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).